============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 13 0.900 -1.104 -9.255 56.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r2bD1 LEU 1414 HA 0.00 -0.10 0.22 -0.75 4.35 3.71 1r2bD1 LEU 1414 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1r2bD1 LEU 1414 HB3 0.00 -0.01 -0.10 -0.04 1.64 1.49 1r2bD1 LEU 1414 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 1r2bD1 LEU 1414 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1r2bD1 LEU 1414 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1r2bD1 VAL 1415 H 0.00 0.10 0.10 -0.55 8.24 7.89 1r2bD1 VAL 1415 HA 0.00 0.14 0.79 -0.75 4.13 4.30 1r2bD1 VAL 1415 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 1r2bD1 VAL 1415 HG13 0.00 0.07 -0.02 -0.04 0.97 0.98 1r2bD1 VAL 1415 HG23 0.00 0.00 -0.06 -0.04 0.95 0.86 1r2bD1 ALA 1416 H 0.00 0.13 0.15 -0.55 8.40 8.14 1r2bD1 ALA 1416 HA 0.00 0.08 0.62 -0.75 4.34 4.29 1r2bD1 ALA 1416 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1r2bD1 THR 1417 H 0.00 0.16 0.17 -0.55 8.28 8.07 1r2bD1 THR 1417 HA 0.00 0.18 0.85 -0.75 4.39 4.66 1r2bD1 THR 1417 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 1r2bD1 THR 1417 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1r2bD1 VAL 1418 H 0.00 0.29 0.15 -0.55 8.24 8.13 1r2bD1 VAL 1418 HA 0.00 0.14 0.83 -0.75 4.13 4.35 1r2bD1 VAL 1418 HB 0.00 0.03 -0.20 -0.04 2.12 1.91 1r2bD1 VAL 1418 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1r2bD1 VAL 1418 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1r2bD1 LYS 1419 H 0.00 0.16 0.12 -0.55 8.42 8.14 1r2bD1 LYS 1419 HA 0.00 0.20 0.97 -0.75 4.32 4.74 1r2bD1 LYS 1419 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 1r2bD1 LYS 1419 HB3 0.00 0.04 -0.07 -0.04 1.79 1.73 1r2bD1 LYS 1419 HG2 0.00 0.06 -0.07 -0.04 1.46 1.41 1r2bD1 LYS 1419 HG3 0.00 -0.05 -0.17 -0.04 1.46 1.20 1r2bD1 LYS 1419 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1r2bD1 LYS 1419 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1r2bD1 LYS 1419 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1r2bD1 LYS 1419 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1r2bD1 GLU 1420 H 0.00 0.27 0.16 -0.55 8.60 8.49 1r2bD1 GLU 1420 HA 0.00 0.11 0.87 -0.75 4.29 4.51 1r2bD1 GLU 1420 HB2 0.00 0.04 -0.06 -0.04 2.09 2.03 1r2bD1 GLU 1420 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 1r2bD1 GLU 1420 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 1r2bD1 GLU 1420 HG3 0.00 0.12 -0.19 -0.04 2.34 2.23 1r2bD1 ALA 1421 H 0.00 0.12 0.11 -0.55 8.40 8.09 1r2bD1 ALA 1421 HA 0.00 0.22 0.83 -0.75 4.34 4.64 1r2bD1 ALA 1421 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1r2bD1 GLY 1422 H 0.00 -0.03 -0.04 -0.55 8.43 7.81 1r2bD1 GLY 1422 HA2 0.00 0.08 0.48 -0.51 4.01 4.06 1r2bD1 GLY 1422 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1r2bD1 ARG 1423 H 0.01 0.06 0.12 -0.55 8.46 8.10 1r2bD1 ARG 1423 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1r2bD1 ARG 1423 HB2 0.01 0.00 0.12 -0.04 1.90 1.99 1r2bD1 ARG 1423 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1r2bD1 ARG 1423 HG2 0.03 -0.00 -0.29 -0.04 1.67 1.36 1r2bD1 ARG 1423 HG3 0.02 -0.13 0.03 -0.04 1.67 1.56 1r2bD1 ARG 1423 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.10 1r2bD1 ARG 1423 HD3 0.03 0.16 -0.02 -0.04 3.22 3.35 1r2bD1 SER 1424 H 0.02 0.07 0.19 -0.55 8.46 8.19 1r2bD1 SER 1424 HA 0.01 0.20 0.68 -0.75 4.49 4.63 1r2bD1 SER 1424 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1r2bD1 SER 1424 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 1r2bD1 ILE 1425 H 0.04 0.14 0.02 -0.55 8.25 7.90 1r2bD1 ILE 1425 HA 0.05 0.16 0.72 -0.75 4.18 4.35 1r2bD1 ILE 1425 HB 0.20 -0.04 0.11 -0.04 1.89 2.12 1r2bD1 ILE 1425 HG12 0.05 -0.19 -0.01 -0.04 1.49 1.29 1r2bD1 ILE 1425 HG13 0.08 0.24 -0.13 -0.04 1.21 1.36 1r2bD1 ILE 1425 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 1r2bD1 ILE 1425 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.85 1r2bD1 HIS 1426 H 0.23 0.09 0.10 -0.55 8.41 8.29 1r2bD1 HIS 1426 HA 0.00 0.06 0.36 -0.75 4.63 4.29 1r2bD1 HIS 1426 HB2 0.00 0.06 0.04 -0.04 3.26 3.32 1r2bD1 HIS 1426 HB3 0.00 0.00 0.10 -0.04 3.20 3.26 1r2bD1 HIS 1426 HD2 0.00 -0.10 0.04 -0.04 6.97 6.86 1r2bD1 HIS 1426 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 1r2bD1 GLU 1427 H 0.02 0.15 0.15 -0.55 8.60 8.38 1r2bD1 GLU 1427 HA -0.10 0.17 0.88 -0.75 4.29 4.49 1r2bD1 GLU 1427 HB2 -0.02 0.02 0.05 -0.04 2.09 2.10 1r2bD1 GLU 1427 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1r2bD1 GLU 1427 HG2 -0.05 0.05 -0.45 -0.04 2.34 1.86 1r2bD1 GLU 1427 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 1r2bD1 ILE 1428 H -0.19 0.17 0.04 -0.55 8.25 7.73 1r2bD1 ILE 1428 HA -0.16 0.11 0.59 -0.75 4.18 3.97 1r2bD1 ILE 1428 HB -0.13 -0.04 0.15 -0.04 1.89 1.83 1r2bD1 ILE 1428 HG12 -0.30 0.02 -0.05 -0.04 1.49 1.12 1r2bD1 ILE 1428 HG13 -0.56 -0.02 -0.10 -0.04 1.21 0.48 1r2bD1 ILE 1428 HG23 -0.06 0.04 -0.07 -0.04 0.93 0.81 1r2bD1 ILE 1428 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 1r2bD1 PRO 1429 HA -0.03 -0.01 0.37 -0.51 4.44 4.26 1r2bD1 PRO 1429 HB2 -0.01 0.12 0.01 -0.04 2.28 2.35 1r2bD1 PRO 1429 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1r2bD1 PRO 1429 HG2 -0.02 0.03 0.02 -0.04 2.03 2.03 1r2bD1 PRO 1429 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1r2bD1 PRO 1429 HD2 -0.04 0.02 0.26 -0.04 3.68 3.87 1r2bD1 PRO 1429 HD3 -0.03 0.25 0.28 -0.04 3.65 4.11 1r2bD1 ARG 1430 H -0.02 0.04 0.06 -0.55 8.46 8.00 1r2bD1 ARG 1430 HA -0.02 0.17 0.32 -0.75 4.34 4.05 1r2bD1 ARG 1430 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1r2bD1 ARG 1430 HB3 -0.01 0.02 0.07 -0.04 1.80 1.85 1r2bD1 ARG 1430 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.64 1r2bD1 ARG 1430 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 1r2bD1 ARG 1430 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1r2bD1 ARG 1430 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21